ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000288
RECORD_TITLE: Isopentenyl-Adenine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Isopentenyl-Adenine
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C₁₀H₁₃N₅
CH$EXACT_MASS: 203.1171
CH$SMILES: CC(=CCNc1c2c([nH]cn2)ncn1)C
CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY HYVABZIGRDEKCD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10178325

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.9018 s

MS$FOCUSED_ION: PRECURSOR_M/Z 204.12438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f7a-0930000000-71d696ea4d0fd26860fb
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  135.992279 16994.341797 4
  136.038406 23813.384766 5
  136.055466 16041.926758 4
  136.057632 40280.277344 9
  136.06131 4422531.5 999
  136.065903 21921.0625 5
  136.068237 14299.474609 3
  136.084473 27155.138672 6
  136.130356 17664.611328 4
  148.035065 16752.355469 4
  148.0569 31304.841797 7
  148.061035 3280916.0 741
  148.064133 47477.226562 11
  148.06636 15279.493164 3
  148.087402 18964.662109 4
  204.117004 21055.605469 5
  204.123657 2786123.75 629
  204.129074 27233.832031 6
//